N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide

C21H31N3O3 — CID 121330357

IUPACN-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCCCCOC1CCC(NC(=O)c2ccn3c(COC)cc(C)nc23)CC1
InChIInChI=1S/C21H31N3O3/c1-4-5-12-27-18-8-6-16(7-9-18)23-21(25)19-10-11-24-17(14-26-3)13-15(2)22-20(19)24/h10-11,13,16,18H,4-9,12,14H2,1-3H3,(H,23,25)
InChIKeyWPVGKKNDTMPMBY-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.65
Rot. Bonds8

About N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide

N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 121330357) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID121330357
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCCCCOC1CCC(NC(=O)c2ccn3c(COC)cc(C)nc23)CC1
InChIInChI=1S/C21H31N3O3/c1-4-5-12-27-18-8-6-16(7-9-18)23-21(25)19-10-11-24-17(14-26-3)13-15(2)22-20(19)24/h10-11,13,16,18H,4-9,12,14H2,1-3H3,(H,23,25)
InChIKeyWPVGKKNDTMPMBY-UHFFFAOYSA-N
XLogP3.65
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 146409098
N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330039
2,4-dimethyl-N-[(1R,3S)-3-pentoxycyclopentyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330063
butan-1-ol;N-cyclohexyl-2-(difluoromethyl)-4-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 145078604
N-cyclohexyl-4-(methoxymethyl)-2-propan-2-ylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 146409016
N-[4-[(2R)-butan-2-yl]oxycyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330202
N-[(1S)-3-(4-hydroxybutan-2-yl)cyclohexyl]-4-(methoxymethyl)-2-propan-2-ylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 146409068
N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330288
2,4-dimethyl-N-(3-oxaspiro[5.5]undecan-9-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330373
2,4-dimethyl-N-[4-(1,3-oxazol-2-yl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330034
N-(3-butoxycyclobutyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;2,4-dimethyl-N-[4-(oxolan-2-yl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-(4-pentoxycyclohexyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide);2,4-dimethyl-N-(4-pyridin-3-yloxycyclohexyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide;N-(4-ethoxy-4-methylcyclohexyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-(4-hex-5-ynoxycyclohexyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 164958675
N-(6,7-difluoro-4-methyl-2,3-dihydrochromen-4-yl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 135195301

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 121330357) is N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide is CCCCOC1CCC(NC(=O)c2ccn3c(COC)cc(C)nc23)CC1.
What is the InChIKey of N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is WPVGKKNDTMPMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-4-5-12-27-18-8-6-16(7-9-18)23-21(25)19-10-11-24-17(14-26-3)13-15(2)22-20(19)24/h10-11,13,16,18H,4-9,12,14H2,1-3H3,(H,23,25).
What are the key properties of N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 121330357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).